N-(7,8-dimethoxy-2-oxochromen-3-yl)-5,9-dihydroxy-3-oxa-11-thia-2-azatricyclo[6.2.1.04,9]undec-6-ene-1-carboxamide

Details

• Internal ID: d9032d64-0f77-4142-a2b9-7aaaf5757c3e
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: N-(7,8-dimethoxy-2-oxochromen-3-yl)-5,9-dihydroxy-3-oxa-11-thia-2-azatricyclo[6.2.1.04,9]undec-6-ene-1-carboxamide
• SMILES (Canonical): COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C34CC5(C(S3)C=CC(C5ON4)O)O)OC
• SMILES (Isomeric): COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C34CC5(C(S3)C=CC(C5ON4)O)O)OC
• InChI: InChI=1S/C20H20N2O8S/c1-27-12-5-3-9-7-10(17(24)29-14(9)15(12)28-2)21-18(25)20-8-19(26)13(31-20)6-4-11(23)16(19)30-22-20/h3-7,11,13,16,22-23,26H,8H2,1-2H3,(H,21,25)
• InChI Key: BORNJBKYDWJXSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀N₂O₈S
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.09403677 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5377	53.77%
Caco-2	-	0.8226	82.26%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3657	36.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9221	92.21%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8671	86.71%
P-glycoprotein inhibitior	-	0.5773	57.73%
P-glycoprotein substrate	+	0.5537	55.37%
CYP3A4 substrate	+	0.6555	65.55%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8382	83.82%
CYP3A4 inhibition	-	0.5774	57.74%
CYP2C9 inhibition	-	0.6638	66.38%
CYP2C19 inhibition	-	0.6676	66.76%
CYP2D6 inhibition	-	0.8741	87.41%
CYP1A2 inhibition	-	0.7060	70.60%
CYP2C8 inhibition	+	0.6462	64.62%
CYP inhibitory promiscuity	+	0.5088	50.88%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5058	50.58%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.9804	98.04%
Skin irritation	-	0.7648	76.48%
Skin corrosion	-	0.9218	92.18%
Ames mutagenesis	-	0.5070	50.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3766	37.66%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.8254	82.54%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5518	55.18%
Acute Oral Toxicity (c)	III	0.5674	56.74%
Estrogen receptor binding	+	0.7931	79.31%
Androgen receptor binding	+	0.7597	75.97%
Thyroid receptor binding	+	0.5516	55.16%
Glucocorticoid receptor binding	+	0.7566	75.66%
Aromatase binding	+	0.5380	53.80%
PPAR gamma	+	0.8083	80.83%
Honey bee toxicity	-	0.7722	77.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9397	93.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.84%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.58%	94.00%
CHEMBL2535	P11166	Glucose transporter	92.36%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.62%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.17%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	89.68%	90.20%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.58%	96.95%
CHEMBL2581	P07339	Cathepsin D	87.91%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.18%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.07%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.74%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.61%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.57%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.84%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.67%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.35%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.31%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.01%	85.30%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.49%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.32%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.60%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.43%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.03%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72954212
• LOTUS: LTS0238370
• wikiData: Q104939414